Macroscopic behaviors of materials—from the detrimental loss of quantum entanglement in qubits, to the resistance-free flow of electricity in superconductors, to the wasteful light-induced heating in solar cells—are governed by microscopic interactions between atomic nuclei and their surrounding electrons. Accurately modeling these phenomena often requires treating electrons and nuclei on equal footing, which remains a central challenge in theoretical chemistry due to their vastly disparate dynamical regimes. The Jasrasaria Group uses theoretical and computational methods to model complex materials with a focus on accurate nuclear dynamics and their interplay with many-body interactions that span multiple length- and energy-scales.

Tackling such correlated problems requires the development of novel methods and hybrid theoretical frameworks that not only treat emerging materials systems with complex unit cells but also preserve the accuracy of many-body interactions. To this end, we develop and employ a variety of tools, such as electronic structure calculations, molecular dynamics simulations, and quantum dynamics techniques, to model optoelectronic, dynamical, and transport phenomena in materials systems under experimentally relevant conditions. Our research offers transferable physical insights and subsequent opportunities for the bottom-up, rational design of the next generation of devices for quantum information, renewable energy, and beyond.

We are interested in a wide variety of materials and phenomena. Currently, we are focused on answering fundamental scientific questions regarding

• lattice fluctuations in moiré materials and their effect on correlated electronic properties,

• dynamic structural distortions and their potential to induce novel phenomena in materials, and

• optoelectronic properties and transport in chiral semiconductors.

Check out our publications to learn more!